#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211063.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2211063_Fobs loop_ _publ_author_name 'Swain, Diptikanta' 'Guru Row, T. N.' _publ_section_title ; (NH~4~)~2~Cd~3~(SO~4~)~4~·5H~2~O ; _journal_coeditor_code HK2149 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i226 _journal_page_last i227 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.097 _cell_angle_gamma 90.000 _cell_length_a 19.6779 _cell_length_b 9.8724 _cell_length_c 10.0732 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.7419 _[local]_cod_data_source_file hk2149Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nh4cd in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 449.42 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 11209.49 8463.68 501.47 o 3 0 0 177840.52 124658.22 4701.98 o 4 0 0 308.22 494.38 30.05 o 5 0 0 19810.90 18013.36 598.46 o 6 0 0 9558.63 11599.89 391.97 o 7 0 0 41085.80 33405.25 1096.65 o 8 0 0 21351.83 18722.88 626.13 o 9 0 0 6510.75 5671.01 208.70 o 10 0 0 80859.71 81414.34 2646.31 o 11 0 0 40335.08 43256.34 1428.64 o 12 0 0 42113.11 44146.46 1773.33 o 13 0 0 2930.75 3446.93 144.42 o 14 0 0 3980.36 3973.49 163.78 o 15 0 0 17015.57 17871.20 980.73 o 16 0 0 14976.61 15766.26 774.87 o 17 0 0 1860.49 2031.69 150.61 o 18 0 0 23126.31 25188.49 1206.83 o 19 0 0 506.13 1493.55 164.48 o 20 0 0 189.24 175.91 91.69 o 21 0 0 1374.94 1477.74 134.48 o 22 0 0 4218.09 5064.19 355.49 o 23 0 0 1829.39 2231.83 179.92 o 24 0 0 2094.98 2655.48 274.16 o 25 0 0 298.27 569.19 88.30 o 1 1 0 10930.30 11270.13 400.99 o 2 1 0 14057.85 13363.87 388.79 o 3 1 0 29628.32 28252.50 758.10 o 4 1 0 22632.17 21109.48 666.09 o 5 1 0 43949.35 40869.63 1010.21 o 6 1 0 4184.18 4658.20 154.97 o 7 1 0 8210.00 7110.68 235.36 o 8 1 0 789.50 893.94 34.22 o 9 1 0 13669.76 13316.49 327.45 o 10 1 0 3.31 6.12 13.79 o 11 1 0 2999.01 3130.91 91.11 o 12 1 0 64008.53 67699.92 1672.02 o 13 1 0 4704.01 5022.98 157.41 o 14 1 0 928.05 933.03 45.90 o 15 1 0 17991.62 19165.72 535.68 o 16 1 0 570.24 642.98 48.05 o 17 1 0 8.35 58.21 25.49 o 18 1 0 2552.72 2528.91 126.47 o 19 1 0 17062.97 18290.86 637.59 o 20 1 0 4147.60 4710.18 203.76 o 21 1 0 1085.60 1324.31 88.06 o 22 1 0 9155.65 10357.06 394.78 o 23 1 0 6805.88 7949.18 321.28 o 24 1 0 4628.87 5554.54 246.21 o 25 1 0 161.30 256.72 60.84 o 0 2 0 32108.29 40460.76 1745.48 o 1 2 0 7603.72 10420.71 322.22 o 2 2 0 5208.07 4544.45 116.77 o 3 2 0 20592.68 20577.15 513.37 o 4 2 0 1445.84 1232.14 53.79 o 5 2 0 6219.94 7040.59 170.24 o 6 2 0 3772.27 4780.46 193.03 o 7 2 0 3989.13 3601.49 117.73 o 8 2 0 42970.31 46246.80 1149.38 o 9 2 0 1531.70 1381.75 48.72 o 10 2 0 13000.15 12989.67 314.31 o 11 2 0 4302.14 3951.59 109.51 o 12 2 0 111.92 270.33 39.08 o 13 2 0 344.75 323.79 28.82 o 14 2 0 20.38 52.98 27.04 o 15 2 0 3016.87 3028.39 104.88 o 16 2 0 366.24 394.38 34.24 o 17 2 0 1258.43 1250.83 79.05 o 18 2 0 2181.73 2161.53 113.96 o 19 2 0 1296.51 1532.17 125.59 o 21 2 0 327.19 328.12 44.62 o 22 2 0 57.20 77.47 30.79 o 23 2 0 1127.21 1358.37 94.79 o 24 2 0 605.43 786.72 72.34 o 25 2 0 480.36 538.50 88.71 o 1 3 0 53.53 139.71 14.59 o 2 3 0 3278.01 3860.08 143.88 o 3 3 0 280.45 113.52 11.19 o 4 3 0 32393.63 38209.87 880.50 o 5 3 0 621.78 691.62 26.42 o 6 3 0 15991.79 17024.97 399.53 o 7 3 0 688.55 634.82 27.58 o 8 3 0 690.39 683.46 36.22 o 9 3 0 6203.22 5640.23 164.02 o 10 3 0 4435.83 3973.41 124.47 o 11 3 0 6608.46 6438.80 226.87 o 12 3 0 2055.84 2075.03 77.57 o 13 3 0 1598.50 1440.52 59.13 o 14 3 0 15063.88 14511.60 382.12 o 15 3 0 1151.00 1214.81 62.15 o 16 3 0 297.56 279.77 33.26 o 17 3 0 1212.98 1237.28 71.77 o 18 3 0 7028.42 7315.61 286.68 o 19 3 0 104.33 178.94 36.08 o 20 3 0 1094.76 1160.88 90.45 o 21 3 0 4056.04 4115.55 188.67 o 22 3 0 413.68 496.51 69.36 o 23 3 0 12.65 3.96 42.77 o 24 3 0 1020.94 980.82 185.99 o 0 4 0 13766.03 16082.10 777.30 o 1 4 0 48454.32 54501.47 1607.91 o 2 4 0 21178.01 21652.66 587.72 o 3 4 0 24992.48 27904.25 756.61 o 4 4 0 17907.79 22313.38 518.91 o 5 4 0 1060.89 1138.22 38.40 o 6 4 0 88859.30 96833.48 2225.47 o 7 4 0 9.16 13.97 17.74 o 8 4 0 490.35 509.80 27.37 o 9 4 0 96848.15 96484.50 2215.18 o 10 4 0 2283.49 2230.07 79.38 o 11 4 0 986.84 1060.97 51.62 o 12 4 0 10936.37 11191.49 323.04 o 13 4 0 4066.00 3823.62 168.24 o 14 4 0 5259.60 6446.56 237.10 o 15 4 0 494.46 491.58 53.16 o 16 4 0 12771.56 12747.41 375.45 o 17 4 0 5728.89 5506.47 210.66 o 18 4 0 726.66 856.16 71.92 o 19 4 0 3630.36 4041.01 222.72 o 20 4 0 712.61 745.99 84.50 o 21 4 0 1387.02 1563.13 125.87 o 22 4 0 2.76 14.58 54.59 o 23 4 0 583.17 680.61 100.22 o 1 5 0 1.98 41.58 11.35 o 2 5 0 1218.96 1277.31 60.66 o 3 5 0 17499.28 19323.25 588.70 o 4 5 0 10360.58 11822.65 299.81 o 5 5 0 4526.05 4644.12 119.48 o 6 5 0 13291.12 13931.56 333.75 o 7 5 0 1921.75 1886.68 59.34 o 8 5 0 542.55 484.18 34.74 o 9 5 0 5904.22 6133.89 171.01 o 10 5 0 16002.00 16184.20 455.01 o 11 5 0 15054.74 15867.17 451.33 o 12 5 0 7467.99 7274.89 230.12 o 13 5 0 12802.57 12767.25 413.69 o 14 5 0 13700.31 13549.54 439.21 o 15 5 0 5048.60 5218.12 231.23 o 16 5 0 1543.38 1604.53 90.42 o 17 5 0 9.62 112.08 39.74 o 18 5 0 9184.49 9962.67 389.48 o 19 5 0 1100.49 1041.73 95.86 o 20 5 0 3.85 11.87 50.48 o 21 5 0 17288.54 19182.68 1061.75 o 22 5 0 1048.96 859.39 115.17 o 0 6 0 61888.51 77045.95 2886.55 o 1 6 0 2042.83 2251.96 120.58 o 2 6 0 36192.43 40714.96 1261.80 o 3 6 0 20685.61 22477.35 686.31 o 4 6 0 28.74 35.85 14.66 o 5 6 0 5849.80 6206.31 185.23 o 6 6 0 5558.34 5547.53 156.86 o 7 6 0 3002.38 2900.38 93.04 o 8 6 0 861.93 794.49 57.64 o 9 6 0 11641.78 12382.71 355.67 o 10 6 0 8245.33 8088.28 244.68 o 11 6 0 9738.44 10222.19 303.71 o 12 6 0 11640.77 12124.85 355.32 o 13 6 0 0.65 13.42 41.30 o 14 6 0 16108.03 16116.46 570.42 o 15 6 0 2682.89 2733.85 127.87 o 16 6 0 437.50 453.06 57.68 o 17 6 0 717.58 826.26 74.57 o 18 6 0 0.95 80.01 119.24 o 19 6 0 397.89 471.06 100.37 o 20 6 0 165.10 187.78 56.23 o 21 6 0 44.52 106.30 59.69 o 1 7 0 908.28 866.41 45.03 o 2 7 0 2367.53 2311.43 84.92 o 3 7 0 1150.01 1107.02 46.44 o 4 7 0 4365.48 4713.52 137.18 o 5 7 0 3996.95 4141.12 133.18 o 6 7 0 1786.45 1877.56 68.64 o 7 7 0 7325.78 7584.03 246.85 o 8 7 0 1202.09 1293.64 61.48 o 9 7 0 1396.33 1412.25 66.51 o 10 7 0 115.78 145.75 27.82 o 11 7 0 440.92 399.81 37.40 o 12 7 0 1863.29 1971.96 87.48 o 13 7 0 571.70 604.30 50.84 o 14 7 0 271.81 288.64 49.98 o 15 7 0 117.39 121.03 42.41 o 16 7 0 1431.21 1476.82 127.87 o 17 7 0 803.61 928.87 81.85 o 18 7 0 13.08 89.80 63.72 o 19 7 0 499.36 485.83 76.84 o 20 7 0 23.13 88.68 53.95 o 21 7 0 177.64 258.00 77.10 o 0 8 0 3628.52 3565.77 172.51 o 1 8 0 150.38 196.41 26.06 o 2 8 0 6976.21 6457.18 200.89 o 3 8 0 2432.08 2237.31 86.54 o 4 8 0 1433.37 1451.39 65.55 o 5 8 0 1412.63 1248.11 65.33 o 6 8 0 3224.89 3300.79 135.22 o 7 8 0 6502.64 6538.70 315.69 o 8 8 0 230.78 229.52 34.16 o 9 8 0 6631.84 6543.76 228.75 o 10 8 0 4536.52 4501.36 189.27 o 11 8 0 95.54 192.45 60.05 o 12 8 0 1997.38 2056.75 100.30 o 13 8 0 574.79 586.70 62.69 o 14 8 0 69.73 75.95 39.60 o 15 8 0 963.39 1061.54 113.21 o 16 8 0 1609.40 1688.82 114.33 o 17 8 0 1235.84 1540.25 126.44 o 18 8 0 75.12 63.29 52.77 o 19 8 0 1633.05 1686.22 135.55 o 20 8 0 108.46 100.54 97.72 o 1 9 0 43.24 28.60 20.65 o 2 9 0 2236.54 2163.43 86.97 o 3 9 0 1095.46 1199.62 59.84 o 4 9 0 130.46 237.50 60.55 o 5 9 0 1432.99 1346.67 83.93 o 6 9 0 547.14 508.37 48.83 o 7 9 0 215.30 147.60 33.84 o 8 9 0 1298.13 1232.20 79.37 o 9 9 0 4014.50 3614.83 165.38 o 10 9 0 176.60 235.74 39.80 o 11 9 0 3274.99 3253.73 177.15 o 12 9 0 9939.04 9636.04 375.49 o 13 9 0 1043.79 1164.80 106.08 o 14 9 0 3362.37 3448.49 206.78 o 15 9 0 1586.73 1655.59 132.76 o 16 9 0 697.47 819.81 118.50 o 17 9 0 582.59 607.46 85.92 o 0 10 0 12043.64 10252.23 456.71 o 1 10 0 5711.97 4978.66 168.09 o 2 10 0 6482.10 6055.31 217.41 o 3 10 0 9089.54 8326.41 285.62 o 4 10 0 2832.90 2449.07 122.11 o 5 10 0 763.87 818.17 63.83 o 6 10 0 14492.67 13279.54 485.40 o 7 10 0 2536.53 2266.47 118.95 o 8 10 0 1.60 65.74 30.18 o 9 10 0 13220.90 12681.64 473.52 o 10 10 0 267.17 352.99 89.39 o 11 10 0 2368.81 2410.18 132.15 o 12 10 0 5850.85 5149.88 273.65 o 13 10 0 2.59 146.39 52.67 o 14 10 0 2702.84 2654.04 178.73 o 15 10 0 704.19 1003.10 130.50 o 16 10 0 1820.68 1734.84 264.21 o 17 10 0 1200.50 1288.06 225.20 o 1 11 0 856.70 882.37 64.82 o 2 11 0 8199.25 7370.62 293.26 o 3 11 0 2025.86 1973.11 126.10 o 4 11 0 649.29 592.39 55.24 o 5 11 0 6284.48 5674.74 238.05 o 6 11 0 3242.60 3077.18 151.36 o 7 11 0 2061.96 1848.19 108.45 o 8 11 0 597.22 624.00 60.42 o 9 11 0 690.74 729.83 67.03 o 10 11 0 7026.45 6867.38 287.21 o 11 11 0 511.27 563.04 62.51 o 12 11 0 66.85 43.53 63.73 o 13 11 0 3447.90 3291.99 386.46 o 0 12 0 423.39 399.42 151.71 o 1 12 0 1916.89 1734.30 119.58 o 2 12 0 1595.07 1569.31 113.11 o 3 12 0 448.99 516.35 61.94 o 4 12 0 664.13 804.67 88.15 o 5 12 0 133.86 233.35 103.34 o 6 12 0 111.34 167.61 88.18 o 7 12 0 4146.42 3723.12 206.76 o 8 12 0 983.47 1044.36 153.62 o 9 12 0 2542.35 2560.08 277.38 o 10 12 0 393.32 470.47 81.24 o 2 13 0 5258.50 5177.56 459.24 o -25 1 1 1868.38 2222.26 127.31 o -24 1 1 16.60 21.77 46.23 o -23 1 1 977.57 1125.85 81.66 o -22 1 1 2585.48 2887.44 144.37 o -21 1 1 1318.48 1425.84 89.60 o -20 1 1 1933.01 2404.58 122.96 o -19 1 1 2414.72 2737.02 158.11 o -18 1 1 2102.04 2146.95 99.37 o -17 1 1 9252.72 9486.69 282.75 o -16 1 1 6303.66 6497.22 203.92 o -15 1 1 1913.38 1843.17 70.48 o -14 1 1 10653.69 10832.44 290.66 o -13 1 1 16128.15 15915.80 411.04 o -12 1 1 8845.31 8775.30 221.16 o -11 1 1 1569.13 1684.40 56.48 o -10 1 1 28469.20 28518.90 666.96 o -9 1 1 127.32 189.21 20.61 o -8 1 1 1060.77 878.11 45.15 o -7 1 1 21273.57 22573.09 603.65 o -6 1 1 45.05 90.67 24.23 o -5 1 1 38353.85 40163.35 1160.56 o -4 1 1 17192.78 16267.93 476.55 o -3 1 1 50682.81 43975.45 1475.21 o -2 1 1 17794.09 17556.76 663.96 o -1 1 1 17269.87 18960.18 514.34 o 0 1 1 23231.00 21662.70 688.50 o 1 1 1 9520.65 8730.49 257.57 o 2 1 1 4561.51 4018.56 98.07 o 3 1 1 13116.70 10283.17 257.58 o 4 1 1 1726.09 1310.82 41.26 o 5 1 1 15703.33 16347.56 413.98 o 6 1 1 1332.84 1488.43 54.14 o 7 1 1 1426.34 1067.41 37.33 o 8 1 1 14669.45 13587.06 351.38 o 9 1 1 2381.51 2205.87 87.98 o 10 1 1 1143.38 959.29 50.90 o 11 1 1 28.66 89.32 16.49 o 12 1 1 1.44 15.99 20.68 o 13 1 1 7042.53 6797.76 237.35 o 14 1 1 3005.02 3150.48 114.45 o 15 1 1 129.00 97.08 29.64 o 16 1 1 795.35 780.75 55.13 o 17 1 1 1075.35 1297.43 84.96 o 18 1 1 775.74 935.00 71.43 o 19 1 1 3557.51 3825.22 178.41 o 20 1 1 1056.42 1205.79 86.51 o 21 1 1 315.34 372.24 50.35 o 22 1 1 113.00 78.38 57.17 o 23 1 1 689.02 773.49 74.74 o 24 1 1 2076.66 2476.41 143.94 o -25 2 1 1087.67 1314.31 128.89 o -24 2 1 546.03 612.22 67.55 o -23 2 1 861.58 974.14 75.18 o -22 2 1 6207.87 6612.45 269.49 o -21 2 1 50.63 124.44 32.06 o -20 2 1 1483.27 1645.27 96.64 o -19 2 1 3948.55 3922.63 173.25 o -18 2 1 386.82 421.33 41.10 o -17 2 1 1461.04 1532.33 71.06 o -16 2 1 3208.04 3249.55 108.17 o -15 2 1 24.92 54.44 20.26 o -14 2 1 1135.26 1109.73 61.58 o -13 2 1 25.07 34.71 18.19 o -12 2 1 1336.32 1123.74 48.98 o -11 2 1 7954.42 7783.31 210.26 o -10 2 1 854.64 867.44 48.92 o -9 2 1 2193.46 2109.03 73.55 o -8 2 1 10257.39 10408.46 288.98 o -7 2 1 6694.54 5181.12 150.57 o -6 2 1 15550.57 16488.76 412.21 o -5 2 1 120220.91 134187.98 3852.88 o -4 2 1 37339.78 39265.38 1197.95 o -3 2 1 1922.18 1939.46 51.96 o -2 2 1 22847.73 23693.24 730.63 o -1 2 1 33.91 20.21 9.69 o 0 2 1 122.64 120.34 29.48 o 1 2 1 5964.38 6762.32 206.38 o 2 2 1 112213.06 106477.43 2843.09 o 3 2 1 18867.94 19267.27 477.46 o 4 2 1 16221.23 15440.12 384.48 o 5 2 1 201981.03 190519.38 4995.14 o 6 2 1 6085.39 5880.38 157.36 o 7 2 1 14569.80 13992.09 359.45 o 8 2 1 50707.16 50985.59 1271.78 o 9 2 1 2224.85 2152.72 72.47 o 10 2 1 23980.93 22916.65 544.25 o 11 2 1 7737.90 7085.23 196.24 o 12 2 1 13023.17 11758.31 300.22 o 13 2 1 25418.94 24981.91 688.42 o 14 2 1 26496.19 27142.96 745.67 o 15 2 1 11071.75 11201.38 365.37 o 16 2 1 3987.56 4198.53 163.67 o 17 2 1 9307.00 10195.22 341.92 o 18 2 1 2305.51 2510.34 133.85 o 19 2 1 4082.44 4562.97 204.67 o 20 2 1 9067.74 10232.96 392.23 o 21 2 1 307.94 513.37 57.99 o 22 2 1 1851.01 2127.60 126.60 o 23 2 1 10398.85 11856.76 455.25 o 24 2 1 351.57 541.38 85.63 o -24 3 1 118.49 108.98 53.72 o -23 3 1 65.53 97.86 31.86 o -22 3 1 7068.53 7229.38 328.02 o -21 3 1 540.75 590.39 61.60 o -20 3 1 244.58 319.04 41.85 o -19 3 1 17198.07 17937.79 624.34 o -18 3 1 6839.19 6934.36 243.49 o -17 3 1 14092.02 14752.09 424.72 o -16 3 1 8142.77 8240.77 232.93 o -15 3 1 6019.34 5631.38 167.79 o -14 3 1 34115.20 34751.91 871.06 o -13 3 1 5856.73 5719.99 165.95 o -12 3 1 3735.10 3672.25 113.36 o -11 3 1 16366.14 15188.31 419.84 o -10 3 1 52973.55 51994.50 1377.46 o -9 3 1 5094.48 4819.89 156.52 o -8 3 1 12799.70 12735.17 512.09 o -7 3 1 81785.93 83357.72 2213.98 o -6 3 1 8893.27 9947.76 291.06 o -5 3 1 9415.82 10859.11 258.87 o -4 3 1 91871.66 107068.38 2634.40 o -3 3 1 1226.40 1340.52 49.26 o -2 3 1 925.27 313.60 30.24 o -1 3 1 65638.38 80827.41 2163.74 o 0 3 1 11388.77 12589.59 382.47 o 1 3 1 83609.63 98638.38 2923.58 o 2 3 1 17.95 60.11 15.65 o 3 3 1 20.04 26.68 10.30 o 4 3 1 30461.76 31332.33 834.85 o 5 3 1 6688.74 7755.30 243.41 o 6 3 1 421.45 553.76 25.93 o 7 3 1 832.02 829.72 42.28 o 8 3 1 13470.52 13648.66 353.71 o 9 3 1 18.81 14.04 12.35 o 10 3 1 4409.17 4295.31 117.10 o 11 3 1 14839.76 14123.39 371.40 o 12 3 1 7128.22 7830.82 258.43 o 13 3 1 491.36 484.33 37.35 o 14 3 1 1267.71 1292.87 64.41 o 15 3 1 2435.83 2384.24 111.42 o 16 3 1 96.94 126.85 31.11 o 17 3 1 14181.00 14833.01 474.98 o 18 3 1 2874.82 3038.20 133.99 o 19 3 1 17.73 50.36 29.99 o 20 3 1 5399.66 6215.58 314.10 o 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